4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione

C32H26F12N8O12S6 — CID 88892926

About 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione

4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione (PubChem CID 88892926) has the molecular formula C32H26F12N8O12S6 and a molecular weight of 1134.98 g/mol. Its IUPAC name is 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione.

Molecular Properties

• Compound Name: 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione
• PubChem CID: 88892926
• Molecular Formula: C32H26F12N8O12S6
• Molecular Weight: 1134.98 g/mol
• Exact Mass: 1133.98
• IUPAC Name: 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione
• SMILES: CCn1/c(=N\N=c2\sc3cc(S(=O)(=O)C4C(=O)N(CC(F)(F)F)S(=O)(=O)N(CC(F)(F)F)C4=O)ccc3n2CC)sc2cc(S(=O)(=O)C3C(=O)N(CC(F)(F)F)S(=O)(=O)N(CC(F)(F)F)C3=O)ccc21
• InChI: InChI=1S/C32H26F12N8O12S6/c1-3-47-17-7-5-15(67(57,58)21-23(53)49(11-29(33,34)35)69(61,62)50(24(21)54)12-30(36,37)38)9-19(17)65-27(47)45-46-28-48(4-2)18-8-6-16(10-20(18)66-28)68(59,60)22-25(55)51(13-31(39,40)41)70(63,64)52(26(22)56)14-32(42,43)44/h5-10,21-22H,3-4,11-14H2,1-2H3/b45-27+,46-28+
• InChIKey: KJSDPNNFQKASQR-XHVGDULWSA-N
• XLogP: 2.54
• TPSA: 252.38 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.98
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione?

The IUPAC name of 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione (CID 88892926) is 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione.

What is the SMILES notation for 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione?

The canonical SMILES for 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione is CCn1/c(=N\N=c2\sc3cc(S(=O)(=O)C4C(=O)N(CC(F)(F)F)S(=O)(=O)N(CC(F)(F)F)C4=O)ccc3n2CC)sc2cc(S(=O)(=O)C3C(=O)N(CC(F)(F)F)S(=O)(=O)N(CC(F)(F)F)C3=O)ccc21.

What is the InChIKey of 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione?

The InChIKey is KJSDPNNFQKASQR-XHVGDULWSA-N. The full InChI is InChI=1S/C32H26F12N8O12S6/c1-3-47-17-7-5-15(67(57,58)21-23(53)49(11-29(33,34)35)69(61,62)50(24(21)54)12-30(36,37)38)9-19(17)65-27(47)45-46-28-48(4-2)18-8-6-16(10-20(18)66-28)68(59,60)22-25(55)51(13-31(39,40)41)70(63,64)52(26(22)56)14-32(42,43)44/h5-10,21-22H,3-4,11-14H2,1-2H3/b45-27+,46-28+.

What are the key properties of 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione?

4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione has a molecular weight of 1134.98 g/mol, XLogP of 2.54, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2E)-3-ethyl-2-[(E)-[3-ethyl-6-[[1,1,3,5-tetraoxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinan-4-yl]sulfonyl]-1,3-benzothiazol-2-ylidene]hydrazinylidene]-1,3-benzothiazol-6-yl]sulfonyl]-1,1-dioxo-2,6-bis(2,2,2-trifluoroethyl)-1,2,6-thiadiazinane-3,5-dione is sourced from PubChem (CID 88892926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).